2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

C22H27N5S — CID 11463520

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C22H27N5S/c1-2-26-21(20-11-7-4-8-12-20)23-27(22(26)28)18-25-15-13-24(14-16-25)17-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3
InChIKeyYPXDIWSMUMSRIE-UHFFFAOYSA-N
MW393.56 g/mol
LogP3.88
Rot. Bonds6

About 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione

2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 11463520) has the molecular formula C22H27N5S and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
PubChem CID11463520
Molecular FormulaC22H27N5S
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S
InChIInChI=1S/C22H27N5S/c1-2-26-21(20-11-7-4-8-12-20)23-27(22(26)28)18-25-15-13-24(14-16-25)17-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3
InChIKeyYPXDIWSMUMSRIE-UHFFFAOYSA-N
XLogP3.88
TPSA29.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9279467
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 22109136
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 29426003
azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole-3-thione
CID 30743447
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 135476535
4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 10733325
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11925226

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione (CID 11463520) is 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione is CCn1c(-c2ccccc2)nn(CN2CCN(Cc3ccccc3)CC2)c1=S.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is YPXDIWSMUMSRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S/c1-2-26-21(20-11-7-4-8-12-20)23-27(22(26)28)18-25-15-13-24(14-16-25)17-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione?
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 393.56 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 11463520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).